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Chemical ID: 4159184
Chemical ID:
4159184
Name [?]:
N-(2,4-dimethylphenyl)-2-(5-oxo-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-acetamide
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)Cn2cnc3c(c2=O)cc(s3)c4ccccc4
InChi [?]:
InChI=1/C22H19N3O2S/c1-14-8-9-18(15(2)10-14)24-20(26)12-25-13-23-21-17(22(25)27)11-19(28-21)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,8,26,25,27,24,28,3,4,7,20,12,14,2,6,23,17,5,21,10,16,18,15,9,13,11,19,22/E:(4,5)(6,7)/rA:28nCCCCCCCCNCOCNCNCCCOCCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6662 |
Area: | 614.176 |
Solvation: | -3.68815 |
Coulombic: | -43.8506 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 389.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.12 |
LogP (Chemaxon): | 3.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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